基于分子模拟的降混剂分子设计与混相作用

Molecular Design and Miscible Interaction of Miscible Flooding Agent Based on Molecular Simulation

贾军红 范 伟 李 梅 戴姗姗 秦 森 杨嘉龙 王瑞瑶

JIA Junhong FAN Wei LI Mei DAI Shanshan QIN Sen YANG Jialong WANG Ruiyao

探索性地将分子模拟技术引入降混剂分子结构设计及混相机理研究，在一定程度上解决了细管实验步骤繁琐、周期长且成本高的问题。首先，初步确定了5类具有降混潜力的官能团结构，基于量子力学，利用电子密度和福井函数研究过程中的电子转移情况及吸附反应能和前线轨道研究过程中的能量变化，以判断各类官能团与CO2的亲和性。在充分考虑官能团数量和空间位阻等因素的基础上，进行了双亲性降混剂的分子结构设计。基于分子动力学，考察了3种降混剂、模拟油与CO2的相互作用及分散聚集情况，结合扩散系数综合评价降混剂的混相能力。结果表明，增加亲CO2基团数与适当的空间位阻相协同，有利于提升降混效果。

In this work，molecular simulation was introduced into the design of molecular structure and the study of mixing mecha-nism of miscible flooding agent，which partly solved the problems of long-time and high-cost of slim tube experiments. First，the structures of five types of functional groups with mixed-phase potential were initially identified，and the affinity of each type of functional group for CO2 was judged based on quantum mechanics by using the electron transfer in the process of electron density and Fukui function studies as well as the energy change in the process of adsorption reaction energy and frontier orbital studies. The molecular structure design of the amphiphilic miscible flooding agent was carried out based on the full consideration of the number of functional groups and spatial site resistance. Based on molecular dynamics，the interactions and dispersion aggregation of the three miscible flooding agents，simulated oils and CO2 were investigated，and the mixed-phase ability of the miscible flooding agent，was comprehensively evaluated in combination with the diffusion coefficient. The results showed that increasing the number of CO2-philic groups synergized with the appropriate spatial site resistance was beneficial to enhance the miscible flooding effect.

10.19346/j.cnki.1000-4092.2024.04.014